Hello,
Does anyone no if Qchem can do cbs extrapolation automatically? I tried do find at the manual but couldn’t find. I want to perform a ccsd(t)/CBS.
Thank you very much
It does not. (Part of the fun is doing things yourself.) I suggest using BASIS2, e.g., do cc-pVDZ then use BASIS2 = cc-pVDZ in the cc-pVTZ calculation, BASIS2 = cc-pVTZ for the cc-pVQZ calculation. Can avoid SCF convergence problems in the larger basis sets.